N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide

C12H19N5O3S — CID 74526096

IUPACN-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide
SMILESCNC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1C(C)C
InChIInChI=1S/C12H19N5O3S/c1-6(2)17-8-9(16(4)11(20)15-10(8)19)14-12(17)21-5-7(18)13-3/h6,8-9H,5H2,1-4H3,(H,13,18)(H,15,19,20)
InChIKeyUYFZIGDMRWJJQC-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.58
Rot. Bonds3

About N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide

N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide (PubChem CID 74526096) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide
PubChem CID74526096
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC NameN-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide
SMILESCNC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1C(C)C
InChIInChI=1S/C12H19N5O3S/c1-6(2)17-8-9(16(4)11(20)15-10(8)19)14-12(17)21-5-7(18)13-3/h6,8-9H,5H2,1-4H3,(H,13,18)(H,15,19,20)
InChIKeyUYFZIGDMRWJJQC-UHFFFAOYSA-N
XLogP-0.58
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide?
The IUPAC name of N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide (CID 74526096) is N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide is CNC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1C(C)C.
What is the InChIKey of N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide?
The InChIKey is UYFZIGDMRWJJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-6(2)17-8-9(16(4)11(20)15-10(8)19)14-12(17)21-5-7(18)13-3/h6,8-9H,5H2,1-4H3,(H,13,18)(H,15,19,20).
What are the key properties of N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide?
N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide has a molecular weight of 313.38 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 74526096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).